2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide

C18H22ClN5O2S — CID 9282014

About 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide

2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide (PubChem CID 9282014) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
• PubChem CID: 9282014
• Molecular Formula: C18H22ClN5O2S
• Molecular Weight: 407.93 g/mol
• Exact Mass: 407.12
• IUPAC Name: 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
• SMILES: O=C(CN1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1)NC1CC1
• InChI: InChI=1S/C18H22ClN5O2S/c19-14-3-1-13(2-4-14)17-21-24(18(27)26-17)12-23-9-7-22(8-10-23)11-16(25)20-15-5-6-15/h1-4,15H,5-12H2,(H,20,25)
• InChIKey: ANRHSYXPEGTAAY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 66.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.93
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide?

The IUPAC name of 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide (CID 9282014) is 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide.

What is the SMILES notation for 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide?

The canonical SMILES for 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide is O=C(CN1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1)NC1CC1.

What is the InChIKey of 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide?

The InChIKey is ANRHSYXPEGTAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c19-14-3-1-13(2-4-14)17-21-24(18(27)26-17)12-23-9-7-22(8-10-23)11-16(25)20-15-5-6-15/h1-4,15H,5-12H2,(H,20,25).

What are the key properties of 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide?

2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide has a molecular weight of 407.93 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9282014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).